2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide; bis(2-acetamidoacetic acid)

• ChemBase ID: 130873
• Molecular Formular: C28H30N6O8
• Molecular Mass: 578.5732
• Monoisotopic Mass: 578.21251195
• SMILES: CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.c1cc2c(cc1C(=N)N)cc(o2)/C=C/c1cc2cc(ccc2o1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)cc(o2)/C=C/c1oc2c(c1)cc(cc2)C(=N)N.CC(=O)NCC(=O)O.CC(=O)NCC(=O)O
• InChI: InChI=1S/C20H16N4O2.2C4H7NO3/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16;2*1-3(6)5-2-4(7)8/h1-10H,(H3,21,22)(H3,23,24);2*2H2,1H3,(H,5,6)(H,7,8)/b4-3+
• InChIKey: DKAHNYWQHXQOPB-CZEFNJPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide; bis(2-acetamidoacetic acid)
• IUPAC Traditional name: 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide diaceturate
• Synonyms: 1,2-Bis(5-amidino-2-benzofuranyl)ethylene diaceturate salt; True Blue diaceturate salt

Database IDs

• CAS Number: 108321-12-6
• MDL Number: MFCD00079601
• PubChem SID: 162225151
• PubChem CID: 71308347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5180888
• LogD (pH = 7.4): -2.4755607
• Log P: 2.3122728
• Molar Refractivity: 122.295 cm^3
• Polarizability: 39.687424 Å^3
• Polar Surface Area: 126.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~40%

DETAILS

Sigma Aldrich - T5891

Application
A fluorescent neuronal tracer